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蛋白质结合口袋及其配体的形状变化。

Shape variation in protein binding pockets and their ligands.

作者信息

Kahraman Abdullah, Morris Richard J, Laskowski Roman A, Thornton Janet M

机构信息

European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire, CB10 1SD, UK.

出版信息

J Mol Biol. 2007 Apr 20;368(1):283-301. doi: 10.1016/j.jmb.2007.01.086. Epub 2007 Feb 7.

Abstract

A common assumption about the shape of protein binding pockets is that they are related to the shape of the small ligand molecules that can bind there. But to what extent is that assumption true? Here we use a recently developed shape matching method to compare the shapes of protein binding pockets to the shapes of their ligands. We find that pockets binding the same ligand show greater variation in their shapes than can be accounted for by the conformational variability of the ligand. This suggests that geometrical complementarity in general is not sufficient to drive molecular recognition. Nevertheless, we show when considering only shape and size that a significant proportion of the recognition power of a binding pocket for its ligand resides in its shape. Additionally, we observe a "buffer zone" or a region of free space between the ligand and protein, which results in binding pockets being on average three times larger than the ligand that they bind.

摘要

关于蛋白质结合口袋形状的一个常见假设是,它们与能够结合在那里的小配体分子的形状相关。但该假设在多大程度上是正确的呢?在这里,我们使用一种最近开发的形状匹配方法,将蛋白质结合口袋的形状与其配体的形状进行比较。我们发现,结合相同配体的口袋在形状上的变化比配体构象变异性所能解释的要大。这表明一般来说,几何互补性不足以驱动分子识别。然而,我们表明,仅考虑形状和大小时,结合口袋对其配体的显著识别能力在于其形状。此外,我们观察到配体与蛋白质之间存在一个“缓冲区”或自由空间区域,这导致结合口袋的平均大小是它们所结合配体的三倍。

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